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	hartrees
Energy at 0K	-1038.083487
Energy at 298.15K
HF Energy	-1037.752103
Nuclear repulsion energy	295.192754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3165	3024	7.21	69.03	0.72	0.83
2	A₁	3073	2936	12.22	270.64	0.00	0.01
3	A₁	1505	1437	3.64	10.12	0.74	0.85
4	A₁	1433	1369	5.22	0.46	0.46	0.63
5	A₁	1191	1138	32.59	1.78	0.48	0.65
6	A₁	932	890	9.81	5.91	0.69	0.82
7	A₁	563	538	15.03	14.67	0.03	0.05
8	A₁	364	348	0.83	2.44	0.33	0.50
9	A₁	254	243	1.02	3.66	0.64	0.78
10	A₂	3139	2999	0.00	13.42	0.75	0.86
11	A₂	1494	1427	0.00	12.43	0.75	0.86
12	A₂	1032	986	0.00	0.51	0.75	0.86
13	A₂	284	271	0.00	1.63	0.75	0.86
14	A₂	269	257	0.00	0.02	0.75	0.86
15	B₁	3145	3005	19.34	120.52	0.75	0.86
16	B₁	1515	1447	5.09	0.08	0.75	0.86
17	B₁	1144	1093	76.07	3.51	0.75	0.86
18	B₁	656	627	90.13	11.50	0.75	0.86
19	B₁	360	344	3.27	1.74	0.75	0.86
20	B₁	303	289	0.00	0.01	0.75	0.86
21	B₂	3164	3023	4.61	34.48	0.75	0.86
22	B₂	3069	2932	4.16	2.51	0.75	0.86
23	B₂	1490	1423	4.02	0.04	0.75	0.86
24	B₂	1417	1354	14.14	0.92	0.75	0.86
25	B₂	1223	1169	6.17	1.00	0.75	0.86
26	B₂	960	917	0.01	1.02	0.75	0.86
27	B₂	390	373	2.79	1.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.344
Cl2	1.465	0.000	-0.717
Cl3	-1.465	0.000	-0.717
C4	0.000	1.267	1.171
C5	0.000	-1.267	1.171
H6	0.000	2.143	0.532
H7	0.000	-2.143	0.532
H8	-0.887	1.286	1.801
H9	0.887	1.286	1.801
H10	0.887	-1.286	1.801
H11	-0.887	-1.286	1.801

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8092	1.8092	1.5127	1.5127	2.1512	2.1512	2.1357	2.1357	2.1357	2.1357
Cl2	1.8092		2.9299	2.7052	2.7052	2.8810	2.8810	3.6777	2.8861	2.8861	3.6777
Cl3	1.8092	2.9299		2.7052	2.7052	2.8810	2.8810	2.8861	3.6777	3.6777	2.8861
C4	1.5127	2.7052	2.7052		2.5331	1.0847	3.4690	1.0875	1.0875	2.7744	2.7744
C5	1.5127	2.7052	2.7052	2.5331		3.4690	1.0847	2.7744	2.7744	1.0875	1.0875
H6	2.1512	2.8810	2.8810	1.0847	3.4690		4.2860	1.7692	1.7692	3.7620	3.7620
H7	2.1512	2.8810	2.8810	3.4690	1.0847	4.2860		3.7620	3.7620	1.7692	1.7692
H8	2.1357	3.6777	2.8861	1.0875	2.7744	1.7692	3.7620		1.7734	3.1239	2.5717
H9	2.1357	2.8861	3.6777	1.0875	2.7744	1.7692	3.7620	1.7734		2.5717	3.1239
H10	2.1357	2.8861	3.6777	2.7744	1.0875	3.7620	1.7692	3.1239	2.5717		1.7734
H11	2.1357	3.6777	2.8861	2.7744	1.0875	3.7620	1.7692	2.5717	3.1239	1.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.752	C1	C4	H8	109.348
C1	C4	H9	109.348	C1	C5	H7	110.752
C1	C5	H10	109.348	C1	C5	H11	109.348
Cl2	C1	Cl3	108.136	Cl2	C1	C4	108.715
Cl2	C1	C5	108.715	Cl3	C1	C4	108.715
Cl3	C1	C5	108.715	C4	C1	C5	113.707
H6	C4	H8	109.068	H6	C4	H9	109.068
H7	C5	H10	109.068	H7	C5	H11	109.068
H8	C4	H9	109.235	H10	C5	H11	109.235

All results from a given calculation for CH₃CCl₂CH₃ (Propane, 2,2-dichloro-)

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.087
2	Cl	-0.134
3	Cl	-0.134
4	C	-0.279
5	C	-0.279
6	H	0.134
7	H	0.134
8	H	0.118
9	H	0.118
10	H	0.118
11	H	0.118

<r²>	187.516
(<r²>)^1/2	13.694

All results from a given calculation for CH3CCl2CH3 (Propane, 2,2-dichloro-)

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCl₂CH₃ (Propane, 2,2-dichloro-)